(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine

C20H18F7NO2 — CID 45038412

IUPAC(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine
SMILES[2H]C[C@]([2H])(O[C@H]1OCCN[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17-,18+/m0/s1/i1D,11D
InChIKeyAFBDSAJOMZYQAI-RKJWQQFWSA-N
MW439.37 g/mol
LogP5.63
Rot. Bonds5

About (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine

(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine (PubChem CID 45038412) has the molecular formula C20H18F7NO2 and a molecular weight of 439.37 g/mol. Its IUPAC name is (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine.

Molecular Properties

Compound Name(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine
PubChem CID45038412
Molecular FormulaC20H18F7NO2
Molecular Weight439.37 g/mol
Exact Mass439.14
IUPAC Name(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine
SMILES[2H]C[C@]([2H])(O[C@H]1OCCN[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17-,18+/m0/s1/i1D,11D
InChIKeyAFBDSAJOMZYQAI-RKJWQQFWSA-N
XLogP5.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.37
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-((3,5-Bis(trifluoromethyl)phenyl)methoxy)-2-phenylpiperidine
CID 132846
L-733,060 hydrochloride
CID 11957600
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 10288987
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
N-((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 52943450
3-Benzyloxy-2-phenyl-piperidine
CID 44331794
1-[2-[(3,5-Difluorophenyl)methoxy]-1-phenylethyl]piperazine
CID 44338530
2-({[3,5-Bis(trifluoromethyl)phenyl]methoxy}methyl)-2-phenylpiperidine
CID 44346206
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(2-methylphenyl)ethyl]piperazine
CID 44358516
(2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholine
CID 9887525
(2R,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholine
CID 10501444
[(2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholin-4-yl]-acetic acid methyl ester
CID 10648288

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine?
The IUPAC name of (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine (CID 45038412) is (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine.
What is the SMILES notation for (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine?
The canonical SMILES for (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine is [2H]C[C@]([2H])(O[C@H]1OCCN[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine?
The InChIKey is AFBDSAJOMZYQAI-RKJWQQFWSA-N. The full InChI is InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17-,18+/m0/s1/i1D,11D.
What are the key properties of (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine?
(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine has a molecular weight of 439.37 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholine is sourced from PubChem (CID 45038412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).